CompChem-Database: details for selected entry

CHEMBL103336_p0_t1 (3443)

FormulaC43H68N13O10
MW927.09
InChIKeyRYJPZECSZIWUTK-OJVASZTINA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms135
Number_Heavy_Atoms66
Number_Rings3
Number_Bonds137
Rotat_Bonds35
Unbranched_Chain4
Chiral_Centers8
ONatoms23
HB_Donor12
HB_Acceptor11
OpenEye_HB_Donors15
OpenEye_HB_Acceptors10
Lipinski_HB_Donors12
Lipinski_HB_Acceptors23
Lipinski_Violations3
XLogP30
XLogP-3.01
logP0.7518
PSA373.62
MR247.496
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-302.19015
PM7_Total_Energy_ev-11570.07825
PM7_Electronic_Energy_ev-176694.17976
PM7_Dipole_Debye26.11456
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.532
PM7_LUMO_Energy_ev-3.21
PM7_COSMO_Area_square_ang713.1
PM7_COSMO_Volue_cubic_ang1156.02
PM7_Electron_Affinity_ev3.21
PM7_Ionization_Energy_ev10.532
PM7_Energy_Gap_ev7.322
PM7_Global_Hardness_ev3.661
PM7_Global_Softness_ev0.27314941272876264
PM7_Chemical_Potential_ev-6.871
PM7_Electronigativity_ev6.871
PM7_Back_Donation_Energy_ev-0.91525
PM7_Electrophilicity_ev6.447779431849222
OPENEYE_Name(2~{S},3~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-(diaminomethyleneammonio)-2-[[2-(methylammonio)acetyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoate
SMILESc1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)[O-])C(C)CC)Cc3cnc[nH]3)C)NC(=O)C(C(C)C)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C[NH2+]C)O
Canonical_SMILESC[NH2+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@H](CC)C)C(=O)O)Cc1cnc[nH]1)C)Cc1ccc(cc1)O)C(C)C)CCC[NH]=C(N)N
InChI1/C43H67N13O10/c1-7-24(4)35(42(65)66)55-39(62)32-11-9-17-56(32)41(64)31(19-27-20-47-22-49-27)53-36(59)25(5)50-38(61)30(18-26-12-14-28(57)15-13-26)52-40(63)34(23(2)3)54-37(60)29(51-33(58)21-46-6)10-8-16-48-43(44)45/h12-15,20,22-25,29-32,34-35,46,57H,7-11,16-19,21H2,1-6H3,(H,47,49)(H,50,61)(H,51,58)(H,52,63)(H,53,59)(H,54,60)(H,55,62)(H,65,66)(H4,44,45,48)/p+1/fC43H68N13O10/h46,48-55H,44-45H2/q+1
InChI_3D1S/C43H68N13O10/c1-7-24(4)35(42(65)66)55-39(62)32-11-9-17-56(32)41(64)31(19-27-20-47-22-49-27)53-36(59)25(5)50-38(61)30(18-26-12-14-28(57)15-13-26)52-40(63)34(23(2)3)54-37(60)29(51-33(58)21-46-6)10-8-16-48-43(44)45/h12-15,20,22-25,29-32,34-35,46,48,57H,7-11,16-19,21,44-45H2,1-6H3,(H,47,49)(H,50,61)(H,51,58)(H,52,63)(H,53,59)(H,54,60)(H,55,62)(H,65,66)/p+1/t24-,25-,29-,30-,31-,32-,34-,35-/m0/s1
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DuplicatesCHEMBL103336_p0_t1;CHEMBL103336_p7_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103336_p0_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103336_p0_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103336_p0_t1.sdf